2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid

C39H56N6O10S — CID 159138956

IUPAC2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid
SMILESCCC(C)[C@@H]1NC(=O)CN(CC(=O)N[C@H]2CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)CC2=O)C1=O
InChIInChI=1S/C39H56N6O10S/c1-7-23(6)34-38(54)45(19-32(48)44-34)18-31(47)40-29-20-56-39(55)28(14-22(4)5)43-36(52)26(13-21(2)3)42-37(53)27(15-24-11-9-8-10-12-24)41-35(51)25(16-30(29)46)17-33(49)50/h8-12,21-23,25-29,34H,7,13-20H2,1-6H3,(H,40,47)(H,41,51)(H,42,53)(H,43,52)(H,44,48)(H,49,50)/t23?,25-,26-,27-,28-,29-,34-/m0/s1
InChIKeyKHVYRFVCRHUDIV-MCUWFNCKSA-N
MW800.98 g/mol
LogP0.96
Rot. Bonds13

About 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid

2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid (PubChem CID 159138956) has the molecular formula C39H56N6O10S and a molecular weight of 800.98 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid
PubChem CID159138956
Molecular FormulaC39H56N6O10S
Molecular Weight800.98 g/mol
Exact Mass800.38
IUPAC Name2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid
SMILESCCC(C)[C@@H]1NC(=O)CN(CC(=O)N[C@H]2CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)CC2=O)C1=O
InChIInChI=1S/C39H56N6O10S/c1-7-23(6)34-38(54)45(19-32(48)44-34)18-31(47)40-29-20-56-39(55)28(14-22(4)5)43-36(52)26(13-21(2)3)42-37(53)27(15-24-11-9-8-10-12-24)41-35(51)25(16-30(29)46)17-33(49)50/h8-12,21-23,25-29,34H,7,13-20H2,1-6H3,(H,40,47)(H,41,51)(H,42,53)(H,43,52)(H,44,48)(H,49,50)/t23?,25-,26-,27-,28-,29-,34-/m0/s1
InChIKeyKHVYRFVCRHUDIV-MCUWFNCKSA-N
XLogP0.96
TPSA237.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid with MolForge

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Related Compounds

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CID 155562027
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
2-[(6S,9S,12S,15S,18S)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 159718383
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10190174
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3R,6R,9R,12R,15R)-3-benzyl-1,7-dimethyl-6,12-bis(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25016987
2-[27-benzyl-12-butan-2-yl-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide
CID 72964787
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(3R,12S,15S)-15-amino-9-benzyl-12-[(2S)-butan-2-yl]-6-(2-methylpropyl)-5,8,14-trioxo-11-sulfanylidene-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
CID 177484158
(3R,6S,9S,12S,15R)-9-benzyl-3-(hydroxymethyl)-1-methyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019560
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid (CID 159138956) is 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid is CCC(C)[C@@H]1NC(=O)CN(CC(=O)N[C@H]2CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)CC2=O)C1=O.
What is the InChIKey of 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid?
The InChIKey is KHVYRFVCRHUDIV-MCUWFNCKSA-N. The full InChI is InChI=1S/C39H56N6O10S/c1-7-23(6)34-38(54)45(19-32(48)44-34)18-31(47)40-29-20-56-39(55)28(14-22(4)5)43-36(52)26(13-21(2)3)42-37(53)27(15-24-11-9-8-10-12-24)41-35(51)25(16-30(29)46)17-33(49)50/h8-12,21-23,25-29,34H,7,13-20H2,1-6H3,(H,40,47)(H,41,51)(H,42,53)(H,43,52)(H,44,48)(H,49,50)/t23?,25-,26-,27-,28-,29-,34-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid?
2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid has a molecular weight of 800.98 g/mol, XLogP of 0.96, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15R)-9-benzyl-15-[[2-[(3S)-3-butan-2-yl-2,5-dioxopiperazin-1-yl]acetyl]amino]-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10-triazacyclohexadec-12-yl]acetic acid is sourced from PubChem (CID 159138956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).